Information card for entry 4505642

Structure parameters

• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• SMILES: Oc1ccc(cc1)C=C(C#N)C#N.[O-]C(=O)[C@H]1[NH2+]CCC1
• Title of publication: Cocrystal of 1,1-Dicyano-2-(4-hydroxyphenyl)-ethene withl-Proline and Induced Conformational Polymorphism of 1,1-Dicyano-2-(4-hydroxy- 3-methoxyphenyl)-ethene
• Authors of publication: Timofeeva, Tatiana V.; Kuhn, Genevieve H.; Nesterov, Volodymyr V.; Nesterov, Vladimir N.; Frazier, Donald O.; Penn, Benjamin G.; Antipin, Mikhail Yu.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 383
• a: 14.7555 ± 0.0017 Å
• b: 5.2827 ± 0.0006 Å
• c: 18.856 ± 0.002 Å
• α: 90°
• β: 111.445 ± 0.002°
• γ: 90°
• Cell volume: 1368 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.493
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No